Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 10980   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Replicase polyprotein 1ab (2019-nCoV)	BDBM581953 (WO2023004291, Compound CDD-1819) Show SMILES CNC(=O)[C@H]1C[C@@H](C1)n1c(nc2cccc(C(=O)N[C@@H](C)c3ccc4ccccc4c3)c12)-c1cncc2ccccc12 |wU:6.8,wD:4.3,19.20,(10.7,-1.16,;9.23,-.69,;8.91,.82,;10.06,1.85,;7.45,1.3,;6.75,2.67,;5.38,1.97,;6.08,.6,;3.91,2.45,;2.67,1.54,;1.42,2.45,;1.9,3.91,;1.13,5.24,;1.9,6.58,;3.44,6.58,;4.21,5.24,;5.75,5.24,;6.52,6.58,;6.52,3.91,;8.06,3.91,;8.83,2.58,;8.83,5.24,;10.37,5.24,;11.14,6.58,;10.37,7.91,;11.14,9.24,;10.37,10.58,;8.83,10.58,;8.06,9.24,;8.83,7.91,;8.06,6.58,;3.44,3.91,;2.67,,;1.33,-.77,;1.33,-2.31,;2.67,-3.08,;4,-2.31,;5.33,-3.08,;6.67,-2.31,;6.67,-.77,;5.33,,;4,-.77,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MCE PC cid PC sid UniChem	WIPO WO2023004291	4.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To evaluate the potency of synthesized compounds against Mpro, the proteolytic activity of 50 nM Mpro -His and Mpro was first measured in the presenc...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BV7MGQ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581952 (WO2023004291, Compound CDD-1830) Show SMILES CNC(=O)CCCn1c(nc2cccc(C(=O)N[C@@H](C)c3ccc(cc3)C(F)(F)F)c12)-c1cncc2ccccc12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2023004291	5.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To evaluate the potency of synthesized compounds against Mpro, the proteolytic activity of 50 nM Mpro -His and Mpro was first measured in the presenc...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BV7MGQ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581948 (WO2023004291, Compound CDD-1733) Show SMILES CCC[C@H](NC(=O)c1cccc2nc(-c3cncc4ccccc34)n([C@H]3C[C@@H](C3)C(=O)NC)c12)c1ccc(cc1)C(F)(F)F |wU:25.26,wD:27.31,3.3,(11.14,1.24,;10.37,2.58,;8.83,2.58,;8.06,3.91,;6.52,3.91,;5.75,5.24,;6.52,6.58,;4.21,5.24,;3.44,6.58,;1.9,6.58,;1.13,5.24,;1.9,3.91,;1.42,2.45,;2.67,1.54,;2.67,,;1.33,-.77,;1.33,-2.31,;2.67,-3.08,;4,-2.31,;5.33,-3.08,;6.67,-2.31,;6.67,-.77,;5.33,,;4,-.77,;3.91,2.45,;5.38,1.97,;6.75,2.67,;7.45,1.3,;6.08,.6,;8.91,.82,;10.06,1.85,;9.23,-.69,;10.7,-1.16,;3.44,3.91,;8.83,5.24,;8.06,6.58,;8.83,7.91,;10.37,7.91,;11.14,6.58,;10.37,5.24,;11.14,9.24,;11.91,10.58,;12.47,8.47,;9.8,10.01,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MCE PC cid PC sid UniChem	WIPO WO2023004291	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To evaluate the potency of synthesized compounds against Mpro, the proteolytic activity of 50 nM Mpro -His and Mpro was first measured in the presenc...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BV7MGQ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581950 (WO2023004291, Compound CDD-1780) Show SMILES CCC[C@H](NC(=O)c1cccc2nc(-c3cncc4ccccc34)n([C@H]3C[C@@H](C3)C(=O)NC)c12)c1ccc(OC(F)F)cc1 |wU:25.26,wD:27.31,3.3,(11.14,1.24,;10.37,2.58,;8.83,2.58,;8.06,3.91,;6.52,3.91,;5.75,5.24,;6.52,6.58,;4.21,5.24,;3.44,6.58,;1.9,6.58,;1.13,5.24,;1.9,3.91,;1.42,2.45,;2.67,1.54,;2.67,,;1.33,-.77,;1.33,-2.31,;2.67,-3.08,;4,-2.31,;5.33,-3.08,;6.67,-2.31,;6.67,-.77,;5.33,,;4,-.77,;3.91,2.45,;5.38,1.97,;6.75,2.67,;7.45,1.3,;6.08,.6,;8.91,.82,;10.06,1.85,;9.23,-.69,;10.7,-1.16,;3.44,3.91,;8.83,5.24,;8.06,6.58,;8.83,7.91,;10.37,7.91,;11.14,9.24,;10.37,10.58,;8.83,10.58,;11.14,11.91,;11.14,6.58,;10.37,5.24,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2023004291	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To evaluate the potency of synthesized compounds against Mpro, the proteolytic activity of 50 nM Mpro -His and Mpro was first measured in the presenc...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BV7MGQ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab-His6 (2019-nCoV)	BDBM581944 (WO2023004291, Compound CDD-1714) Show SMILES COc1cc(cc(C=O)c1OCC(=O)N1CCC(C1)Oc1cccc(c1)C(=O)N(C)C)-c1cccc2[nH]ncc12 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2023004291	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To evaluate the potency of synthesized compounds against Mpro, the proteolytic activity of 50 nM Mpro -His and Mpro was first measured in the presenc...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BV7MGQ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581944 (WO2023004291, Compound CDD-1714) Show SMILES COc1cc(cc(C=O)c1OCC(=O)N1CCC(C1)Oc1cccc(c1)C(=O)N(C)C)-c1cccc2[nH]ncc12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2023004291	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To evaluate the potency of synthesized compounds against Mpro, the proteolytic activity of 50 nM Mpro -His and Mpro was first measured in the presenc...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BV7MGQ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581951 (WO2023004291, Compound CDD-1795) Show SMILES CCC[C@H](NC(=O)c1cccc2nc(-c3cncc4ccccc34)n([C@H]3C[C@@H](C3)C(=O)NC)c12)c1cccc(c1)C(F)(F)F |wU:25.26,wD:27.31,3.3,(11.14,1.24,;10.37,2.58,;8.83,2.58,;8.06,3.91,;6.52,3.91,;5.75,5.24,;6.52,6.58,;4.21,5.24,;3.44,6.58,;1.9,6.58,;1.13,5.24,;1.9,3.91,;1.42,2.45,;2.67,1.54,;2.67,,;1.33,-.77,;1.33,-2.31,;2.67,-3.08,;4,-2.31,;5.33,-3.08,;6.67,-2.31,;6.67,-.77,;5.33,,;4,-.77,;3.91,2.45,;5.38,1.97,;6.75,2.67,;7.45,1.3,;6.08,.6,;8.91,.82,;10.06,1.85,;9.23,-.69,;10.7,-1.16,;3.44,3.91,;8.83,5.24,;10.37,5.24,;11.14,6.58,;10.37,7.91,;8.83,7.91,;8.06,6.58,;8.06,9.24,;6.52,9.24,;8.83,10.58,;7.29,7.91,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2023004291	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To evaluate the potency of synthesized compounds against Mpro, the proteolytic activity of 50 nM Mpro -His and Mpro was first measured in the presenc...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BV7MGQ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab-His6 (2019-nCoV)	BDBM484197 (CDD-1976 | WO2023004291, Compound CDD-1976) Show SMILES CN(C)C(=O)COc1ccc(cc1C=O)-c1cccc2[nH]ncc12 Show InChI InChI=1S/C18H17N3O3/c1-21(2)18(23)11-24-17-7-6-12(8-13(17)10-22)14-4-3-5-16-15(14)9-19-20-16/h3-10H,11H2,1-2H3,(H,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2023004291	37	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To evaluate the potency of synthesized compounds against Mpro, the proteolytic activity of 50 nM Mpro -His and Mpro was first measured in the presenc...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BV7MGQ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM484197 (CDD-1976 | WO2023004291, Compound CDD-1976) Show SMILES CN(C)C(=O)COc1ccc(cc1C=O)-c1cccc2[nH]ncc12 Show InChI InChI=1S/C18H17N3O3/c1-21(2)18(23)11-24-17-7-6-12(8-13(17)10-22)14-4-3-5-16-15(14)9-19-20-16/h3-10H,11H2,1-2H3,(H,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2023004291	42	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To evaluate the potency of synthesized compounds against Mpro, the proteolytic activity of 50 nM Mpro -His and Mpro was first measured in the presenc...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BV7MGQ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab-His6 (2019-nCoV)	BDBM484196 (CDD-1713 | WO2023004291, Compound CDD-1713) Show SMILES COc1cc(cc(C=O)c1OCC(=O)N(C)C)-c1cccc2[nH]ncc12 Show InChI InChI=1S/C19H19N3O4/c1-22(2)18(24)11-26-19-13(10-23)7-12(8-17(19)25-3)14-5-4-6-16-15(14)9-20-21-16/h4-10H,11H2,1-3H3,(H,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	WIPO WO2023004291	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To evaluate the potency of synthesized compounds against Mpro, the proteolytic activity of 50 nM Mpro -His and Mpro was first measured in the presenc...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BV7MGQ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581949 (WO2023004291, Compound CDD-1829) Show SMILES CNC(=O)[C@H]1C[C@@H](C1)n1c(nc2cccc(C(=O)N[C@@H](C)c3ccc(cc3)C(F)(F)F)c12)-c1cncc2ccccc12 |wU:6.8,wD:4.3,19.20,(10.7,-1.16,;9.23,-.69,;8.91,.82,;10.06,1.85,;7.45,1.3,;6.75,2.67,;5.38,1.97,;6.08,.6,;3.91,2.45,;2.67,1.54,;1.42,2.45,;1.9,3.91,;1.13,5.24,;1.9,6.58,;3.44,6.58,;4.21,5.24,;5.75,5.24,;6.52,6.58,;6.52,3.91,;8.06,3.91,;8.83,2.58,;8.83,5.24,;8.06,6.58,;8.83,7.91,;10.37,7.91,;11.14,6.58,;10.37,5.24,;11.14,9.24,;11.91,10.58,;12.47,8.47,;9.8,10.01,;3.44,3.91,;2.67,,;1.33,-.77,;1.33,-2.31,;2.67,-3.08,;4,-2.31,;5.33,-3.08,;6.67,-2.31,;6.67,-.77,;5.33,,;4,-.77,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2023004291	46	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To evaluate the potency of synthesized compounds against Mpro, the proteolytic activity of 50 nM Mpro -His and Mpro was first measured in the presenc...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BV7MGQ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM484196 (CDD-1713 | WO2023004291, Compound CDD-1713) Show SMILES COc1cc(cc(C=O)c1OCC(=O)N(C)C)-c1cccc2[nH]ncc12 Show InChI InChI=1S/C19H19N3O4/c1-22(2)18(24)11-26-19-13(10-23)7-12(8-17(19)25-3)14-5-4-6-16-15(14)9-20-21-16/h4-10H,11H2,1-3H3,(H,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	WIPO WO2023004291	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To evaluate the potency of synthesized compounds against Mpro, the proteolytic activity of 50 nM Mpro -His and Mpro was first measured in the presenc...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BV7MGQ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab-His6 (2019-nCoV)	BDBM581945 (WO2023004291, Compound CDD-1886) Show SMILES COc1cc(cc(C(=O)CO)c1OCC(=O)N(C)C)-c1cccc2[nH]ncc12 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2023004291	1.57E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To evaluate the potency of synthesized compounds against Mpro, the proteolytic activity of 50 nM Mpro -His and Mpro was first measured in the presenc...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BV7MGQ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581945 (WO2023004291, Compound CDD-1886) Show SMILES COc1cc(cc(C(=O)CO)c1OCC(=O)N(C)C)-c1cccc2[nH]ncc12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2023004291	2.12E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To evaluate the potency of synthesized compounds against Mpro, the proteolytic activity of 50 nM Mpro -His and Mpro was first measured in the presenc...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BV7MGQ
					More data for this Ligand-Target Pair